Compound Detail

CHEMBL3414871

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NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3414871
Phase	Preclinical
Structure Type	MOL
InChI Key	GUEVYQFBVKIPJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

422.5

MW (Da)

2.51

ALogP

HBA

HBD

117.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H18N2O5S
MW	422.46
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-0.40

Activity Summary

IC50 14 meas. best 6.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.7	6.46	200.0	11
Gag-Pol polyprotein CHEMBL3562	IC50	5.62	5.62	2400.0	1
Unchecked CHEMBL612545	IC50	5.6	5.6	2500.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.44	5.44	3600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of HIV1 reverse transcriptase L100I/K103N mutant polymerase activity ...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	300.0	nM	6.52	Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	300.0	nM	6.52	Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using ...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	300.0	nM	6.52	Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	400.0	nM	6.4	Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	400.0	nM	6.4	Inhibition of reconstituted HIV1 RNase H using RNA/DNA duplex substrate by fluor...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	400.0	nM	6.4	Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	500.0	nM	6.3	Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	500.0	nM	6.3	Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	500.0	nM	6.3	Inhibition of HIV1 recombinant reverse transcriptase polymerase activity using [...	25522204
Gag-Pol polyprotein	IC50	=	2400.0	nM	5.62	Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase act...	25522204
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of Escherichia coli RNase H pre-incubated for 10 mins before HTS-1 RN...	25522204
Human immunodeficiency virus type 1 integrase	IC50	=	3600.0	nM	5.44	Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addit...	25522204

Literature References

PubMed	DOI	Target Context	# Activities
25522204	10.1021/jm501132s	Human immunodeficiency virus type 1 reverse transcriptase	11
25522204	10.1021/jm501132s	Unchecked	3
25522204	10.1021/jm501132s	Gag-Pol polyprotein	1
25522204	10.1021/jm501132s	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine